Surfaces and interfaces play an important role in the performance of lithium ion batteries, including such effects as surface orientation-dependent lithiation, surface chemistry-dependent lithiation capacity, and the formation of the solid-electrolyte interphase (SEI). Computational modeling, especially first principles atomistic approaches, provides significant insight into these surface and interfacial effects. A significant challenge in such modeling is the construction of atomistic models to accurate describe the complexity of the surfaces and interfaces.In this talk, I will discuss using a variety of first principles approaches to tackle the challenge of building accurate atomistic models of surfaces and interfaces in lithium ion battery materials. I will describe how such approaches are used to study: orientation-dependence, and the lack thereof, of lithiation in silicon and germanium; the effects of surface chemistry on the lithiation of silicon; the deposition of lithium on gold; and the formation of SEI on silicon.

First principles atomistic modeling of surface and interfacial effects in lithium ion battery materials

245th National Meeting (2013)

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